1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate

C59H80N12O9S — CID 159166023

IUPAC1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC2CCCO2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCNC3)cc1.Cc1ccc(S(=O)(=O)OCC2CCCO2)cc1
InChIInChI=1S/C26H36N6O3.C21H28N6O2.C12H16O4S/c1-3-27-26(33)28-20-8-6-19(7-9-20)24-29-23-16-31(15-21-5-4-13-35-21)11-10-22(23)25(30-24)32-12-14-34-17-18(32)2;1-3-23-21(28)24-16-6-4-15(5-7-16)19-25-18-12-22-9-8-17(18)20(26-19)27-10-11-29-13-14(27)2;1-10-4-6-12(7-5-10)17(13,14)16-9-11-3-2-8-15-11/h6-9,18,21H,3-5,10-17H2,1-2H3,(H2,27,28,33);4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,28);4-7,11H,2-3,8-9H2,1H3/t18-,21?;14-;/m00./s1
InChIKeyKLBTXVVVBVHAGY-NKZPXGSKSA-N
MW1133.43 g/mol
LogP7.08
Rot. Bonds14

About 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 159166023) has the molecular formula C59H80N12O9S and a molecular weight of 1133.43 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate
PubChem CID159166023
Molecular FormulaC59H80N12O9S
Molecular Weight1133.43 g/mol
Exact Mass1132.59
IUPAC Name1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC2CCCO2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCNC3)cc1.Cc1ccc(S(=O)(=O)OCC2CCCO2)cc1
InChIInChI=1S/C26H36N6O3.C21H28N6O2.C12H16O4S/c1-3-27-26(33)28-20-8-6-19(7-9-20)24-29-23-16-31(15-21-5-4-13-35-21)11-10-22(23)25(30-24)32-12-14-34-17-18(32)2;1-3-23-21(28)24-16-6-4-15(5-7-16)19-25-18-12-22-9-8-17(18)20(26-19)27-10-11-29-13-14(27)2;1-10-4-6-12(7-5-10)17(13,14)16-9-11-3-2-8-15-11/h6-9,18,21H,3-5,10-17H2,1-2H3,(H2,27,28,33);4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,28);4-7,11H,2-3,8-9H2,1H3/t18-,21?;14-;/m00./s1
InChIKeyKLBTXVVVBVHAGY-NKZPXGSKSA-N
XLogP7.08
TPSA235.86 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.43
LogP ≤ 57.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239539
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 158752884
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene
CID 159670925
1-(4-methylheptyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 90993348
N-ethyl-2-[2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
CID 67177466
N-cyclobutyl-2-[2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
CID 67176785
1-ethyl-3-[4-[4-(3-methylmorpholin-4-yl)-7-(pyrimidin-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67178101
2-[2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)acetamide
CID 67177131
1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276455
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
1-ethyl-3-[4-[7-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67176111
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(pyrrolidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67178354

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate (CID 159166023) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC2CCCO2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCNC3)cc1.Cc1ccc(S(=O)(=O)OCC2CCCO2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is KLBTXVVVBVHAGY-NKZPXGSKSA-N. The full InChI is InChI=1S/C26H36N6O3.C21H28N6O2.C12H16O4S/c1-3-27-26(33)28-20-8-6-19(7-9-20)24-29-23-16-31(15-21-5-4-13-35-21)11-10-22(23)25(30-24)32-12-14-34-17-18(32)2;1-3-23-21(28)24-16-6-4-15(5-7-16)19-25-18-12-22-9-8-17(18)20(26-19)27-10-11-29-13-14(27)2;1-10-4-6-12(7-5-10)17(13,14)16-9-11-3-2-8-15-11/h6-9,18,21H,3-5,10-17H2,1-2H3,(H2,27,28,33);4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,28);4-7,11H,2-3,8-9H2,1H3/t18-,21?;14-;/m00./s1.
What are the key properties of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate?
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 1133.43 g/mol, XLogP of 7.08, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-2-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;oxolan-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159166023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).